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CAS 20850-43-5 Piperonyl chloride molecular structure lightbox
CAS RN: 20850-43-5

Piperonyl chloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250418 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS20850-43-5
  • Purity/Analytical Methods: >99.0%
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20850-43-5 / 5-(chloromethyl)-1,3-benzodioxole

Standard CAS: 20850-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20850-43-5
Multi CAS
No
Molecular Formula
C8H7ClO2
Molecular Weight
170.590000
Exact Mass
170.013457
SMILES
C1OC2=C(O1)C=C(C=C2)CCl
InChI
InChI=1S/C8H7ClO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2
InChIKey
DWSUJONSJJTODA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.12
TPSA
18.46

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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